CID 25256109

Schembl14845889

Structural Information

Molecular Formula
C16H24INO4
SMILES
C[C@H](C[C@H]1CC[C@H]2[C@@](O1)(C[C@@H](O2)CCC(=O)OC)CI)C#N
InChI
InChI=1S/C16H24INO4/c1-11(9-18)7-12-3-5-14-16(10-17,22-12)8-13(21-14)4-6-15(19)20-2/h11-14H,3-8,10H2,1-2H3/t11-,12-,13+,14+,16-/m1/s1
InChIKey
JJSYFWLKUKZPLC-USRAEIGSSA-N
Compound name
methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

421.075 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.08228 178.8
[M+Na]+ 444.06422 179.8
[M-H]- 420.06772 176.1
[M+NH4]+ 439.10882 189.5
[M+K]+ 460.03816 182.2
[M+H-H2O]+ 404.07226 164.3
[M+HCOO]- 466.07320 186.1
[M+CH3COO]- 480.08885 221.4
[M+Na-2H]- 442.04967 169.1
[M]+ 421.07445 173.7
[M]- 421.07555 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe